Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion-Reference-Cited by-同舟云学术

Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

Published:2021-02-23 Issue:3 Volume:17 Page:1562-1580
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yu Yalun¹²^ORCID,Krämer Andreas²^ORCID,Venable Richard M.²,Simmonett Andrew C.²^ORCID,MacKerell Alexander D.³^ORCID,Klauda Jeffery B.¹⁴^ORCID,Pastor Richard W.²^ORCID,Brooks Bernard R.²

Affiliation:

1. Biophysics Graduate Program, University of Maryland, College Park, Maryland 20742, United States

2. Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States

3. Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States

4. Department of Chemical and Biomolecular Engineering, University of Maryland, College Park, Maryland 20742, United States

Funder

Division of Chemistry

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01326

Reference102 articles.